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Molecule
Benzoylpiperidine
CAS: 776-75-0 · C12H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 776-75-0
- Molecular Formula
- C12H15NO
- Molecular Mass
- 189.26 g/mol
Identifiers
CAS Registry Number
776-75-0
SMILES
O=C(c1ccccc1)N1CCCCC1
InChI Key
YXTROGRGRSPWKL-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2
Names and Synonyms
- Benzoylpiperidine Synonym
- Methanone, phenyl-1-piperidinyl- Synonym
- Piperidine, 1-benzoyl- Synonym
- Phenyl-1-piperidinylmethanone Synonym
- R 162 Synonym
- N-Benzoylpiperidine Synonym
- Protectine I Synonym
- α-Repellin Synonym
- Benzoic acid, piperidide Synonym
- P 162 Synonym
- Benzoylpiperidine Synonym
- 1-Benzoylpiperidine Synonym
- Benzoic acid N-piperidide Synonym
- NSC 1992 Synonym
- NSC 26344 Synonym
- Phenyl(piperidin-1-yl)methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.26 g/mol | CAS Common Chemistry |
| 189.25799999999992 g/mol | RDKit | |
| 189.258 g/mol | RDKit | |
| Boiling Point | 320.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)N2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YXTROGRGRSPWKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49 °C | CAS Common Chemistry |
| Name | Benzoylpiperidine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 2.3127000000000004 | RDKit |
| 2.3127 | RDKit | |
| 2.42 | chempirical lib | |
| Molar Refractivity | 56.19650000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 189.1153641 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 189.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15NO.
